4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole

C17H14BrClN2 — CID 82875056

IUPAC4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
SMILESCc1ccc(Cl)cc1C(Br)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14BrClN2/c1-12-7-8-14(19)9-16(12)17(18)13-10-20-21(11-13)15-5-3-2-4-6-15/h2-11,17H,1H3
InChIKeyLYACJMYNPQFAKC-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.32
Rot. Bonds3

About 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole

4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole (PubChem CID 82875056) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole.

Molecular Properties

Compound Name4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
PubChem CID82875056
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole
SMILESCc1ccc(Cl)cc1C(Br)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H14BrClN2/c1-12-7-8-14(19)9-16(12)17(18)13-10-20-21(11-13)15-5-3-2-4-6-15/h2-11,17H,1H3
InChIKeyLYACJMYNPQFAKC-UHFFFAOYSA-N
XLogP5.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[bromo-(2-bromo-5-methylphenyl)methyl]-1-phenylpyrazole
CID 81112348
4-[bromo-(2-fluorophenyl)methyl]-1-phenylpyrazole
CID 61096147
4-[bromo-(2-methylsulfanylphenyl)methyl]-1-phenylpyrazole
CID 79211846
(4-fluoro-3-methylphenyl)-(1-phenylpyrazol-4-yl)methanol
CID 63210077
4-[bromo-(5-methylthiophen-2-yl)methyl]-1-phenylpyrazole
CID 61097557
4-[bromo-(4-bromophenyl)methyl]-1-phenylpyrazole
CID 63441319
4-[bromo-(4-iodophenyl)methyl]-1-phenylpyrazole
CID 63441044
(3,5-dichlorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088968
N,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-amine
CID 43486000
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
(4-bromo-2-fluorophenyl)-(1-phenylpyrazol-4-yl)methanamine
CID 43322483

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole?
The IUPAC name of 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole (CID 82875056) is 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole.
What is the SMILES notation for 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole?
The canonical SMILES for 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole is Cc1ccc(Cl)cc1C(Br)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole?
The InChIKey is LYACJMYNPQFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c1-12-7-8-14(19)9-16(12)17(18)13-10-20-21(11-13)15-5-3-2-4-6-15/h2-11,17H,1H3.
What are the key properties of 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole?
4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole has a molecular weight of 361.67 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-chloro-2-methylphenyl)methyl]-1-phenylpyrazole is sourced from PubChem (CID 82875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).